Lamesticumin E
PubChem CID: 53355789
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| Compound Synonyms | Lamesticumin E, CHEBI:67478, methyl 3-((1S,4R,6S)-2-(2-((1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)ethyl)-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)propanoate, methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate, CHEMBL1782133, Q27135946 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDTRJLXTQXQSSV-FJWCHDPXSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.623 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.232 |
| Compound Name | Lamesticumin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.895670200000001 |
| Inchi | InChI=1S/C31H48O4/c1-19(2)24-18-25(32)21(4)23(30(24,7)17-15-28(34)35-9)12-11-22-20(3)10-13-26-29(5,6)27(33)14-16-31(22,26)8/h22,24-26,32H,1,3,10-18H2,2,4-9H3/t22-,24-,25+,26-,30+,31+/m0/s1 |
| Smiles | CC1=C([C@@]([C@@H](C[C@H]1O)C(=C)C)(C)CCC(=O)OC)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all